[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate

C14H16O4S — CID 101229532

IUPAC[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@]1(c2ccccc2)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H16O4S/c1-19(16,17)18-14(11-5-3-2-4-6-11)12-8-7-10(9-12)13(14)15/h2-6,10,12H,7-9H2,1H3/t10-,12+,14+/m0/s1
InChIKeyDKOAJAUQLYKTGN-ZKYQVNSYSA-N
MW280.34 g/mol
LogP1.86
Rot. Bonds3

About [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate

[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate (PubChem CID 101229532) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate
PubChem CID101229532
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@]1(c2ccccc2)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H16O4S/c1-19(16,17)18-14(11-5-3-2-4-6-11)12-8-7-10(9-12)13(14)15/h2-6,10,12H,7-9H2,1H3/t10-,12+,14+/m0/s1
InChIKeyDKOAJAUQLYKTGN-ZKYQVNSYSA-N
XLogP1.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-oxo-3-phenylazetidin-3-yl) methanesulfonate
CID 141017452
(1-phenylcyclopropyl) methanesulfonate
CID 131853977
10-tetracyclo[8.2.1.18,11.02,7]tetradeca-2,4,6-trienyl methanesulfonate
CID 156754651
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
CID 98516588
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
(1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane
CID 100975056
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
(1S,2S,4R)-2-(benzenesulfonyl)-3-methylidene-2-propylbicyclo[2.2.1]heptane
CID 100975064
(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 125489294
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate
CID 22572228
3-oxospiro[bicyclo[2.2.1]heptane-2,2'-cyclopropane]-1'-carboxylic acid
CID 175836658

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The IUPAC name of [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate (CID 101229532) is [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The canonical SMILES for [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate is CS(=O)(=O)O[C@@]1(c2ccccc2)C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The InChIKey is DKOAJAUQLYKTGN-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-19(16,17)18-14(11-5-3-2-4-6-11)12-8-7-10(9-12)13(14)15/h2-6,10,12H,7-9H2,1H3/t10-,12+,14+/m0/s1.
What are the key properties of [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate has a molecular weight of 280.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate is sourced from PubChem (CID 101229532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).